[2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate

C21H19N3O6 — CID 42085127

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
SMILESCc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C21H19N3O6/c1-14-2-4-15(5-3-14)18-12-22-20(30-18)10-11-21(26)29-13-19(25)23-16-6-8-17(9-7-16)24(27)28/h2-9,12H,10-11,13H2,1H3,(H,23,25)
InChIKeyOLVHQFSGYVLMET-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.67
Rot. Bonds8

About [2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate

[2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 42085127) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID42085127
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
SMILESCc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C21H19N3O6/c1-14-2-4-15(5-3-14)18-12-22-20(30-18)10-11-21(26)29-13-19(25)23-16-6-8-17(9-7-16)24(27)28/h2-9,12H,10-11,13H2,1H3,(H,23,25)
InChIKeyOLVHQFSGYVLMET-UHFFFAOYSA-N
XLogP3.67
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16579877
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16579833
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16603298
dimethyl 5-[[2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 16579925
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 16579827
N-(2-methoxy-5-nitrophenyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 51314321
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-(4-methylphenyl)propanamide
CID 16590390
N-[4-(methoxymethyl)phenyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 119049686
methyl 3-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]propanoate;4-(1,3-oxazol-5-yl)aniline
CID 68987505
[2-(2-methylanilino)-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490358
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490406
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 38404443

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate (CID 42085127) is [2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate is Cc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is OLVHQFSGYVLMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-14-2-4-15(5-3-14)18-12-22-20(30-18)10-11-21(26)29-13-19(25)23-16-6-8-17(9-7-16)24(27)28/h2-9,12H,10-11,13H2,1H3,(H,23,25).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate?
[2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 409.40 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 42085127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).